N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide

C27H27FN4O3S — CID 26348249

IUPACN-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1OC
InChIInChI=1S/C27H27FN4O3S/c1-32-25(30-31-27(32)36-17-19-12-7-8-14-21(19)28)22(16-18-10-5-4-6-11-18)29-26(33)20-13-9-15-23(34-2)24(20)35-3/h4-15,22H,16-17H2,1-3H3,(H,29,33)/t22-/m0/s1
InChIKeyYAQMJJIGJZCDST-QFIPXVFZSA-N
MW506.60 g/mol
LogP4.98
Rot. Bonds10

About N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide

N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide (PubChem CID 26348249) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide
PubChem CID26348249
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC NameN-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1OC
InChIInChI=1S/C27H27FN4O3S/c1-32-25(30-31-27(32)36-17-19-12-7-8-14-21(19)28)22(16-18-10-5-4-6-11-18)29-26(33)20-13-9-15-23(34-2)24(20)35-3/h4-15,22H,16-17H2,1-3H3,(H,29,33)/t22-/m0/s1
InChIKeyYAQMJJIGJZCDST-QFIPXVFZSA-N
XLogP4.98
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide
CID 26350260
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 45179169
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 45233639
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 74501864
N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 45220415
4-methoxy-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 45203693
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 42746698
2-fluoro-N-[1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3392912
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-2-fluorobenzamide
CID 171987201
N-[(2-fluorophenyl)methyl]-2,3-dimethoxybenzamide
CID 17068329
N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide
CID 42449971
2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135879026

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide (CID 26348249) is N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1OC.
What is the InChIKey of N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide?
The InChIKey is YAQMJJIGJZCDST-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-32-25(30-31-27(32)36-17-19-12-7-8-14-21(19)28)22(16-18-10-5-4-6-11-18)29-26(33)20-13-9-15-23(34-2)24(20)35-3/h4-15,22H,16-17H2,1-3H3,(H,29,33)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide?
N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide has a molecular weight of 506.60 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 26348249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).